(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C24H30FN5O4 — CID 171317038

IUPAC(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCc1[nH]c(N)nc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C23H28FN5O2.CH2O2/c1-13-21(27-23(25)26-13)22(31)28-11-15-10-16(12-28)19(9-14-4-2-5-17(24)8-14)29-18(15)6-3-7-20(29)30;2-1-3/h2,4-5,8,15-16,18-19H,3,6-7,9-12H2,1H3,(H3,25,26,27);1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyIUOXHSBEPDYEFW-JNDCXILUSA-N
MW471.53 g/mol
LogP2.22
Rot. Bonds3

About (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 171317038) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID171317038
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCc1[nH]c(N)nc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C23H28FN5O2.CH2O2/c1-13-21(27-23(25)26-13)22(31)28-11-15-10-16(12-28)19(9-14-4-2-5-17(24)8-14)29-18(15)6-3-7-20(29)30;2-1-3/h2,4-5,8,15-16,18-19H,3,6-7,9-12H2,1H3,(H3,25,26,27);1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyIUOXHSBEPDYEFW-JNDCXILUSA-N
XLogP2.22
TPSA132.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163305838
5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 164693018
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
CID 163313953
(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163304972

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171317038) is (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is Cc1[nH]c(N)nc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1C(=O)CCC[C@@H]21.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is IUOXHSBEPDYEFW-JNDCXILUSA-N. The full InChI is InChI=1S/C23H28FN5O2.CH2O2/c1-13-21(27-23(25)26-13)22(31)28-11-15-10-16(12-28)19(9-14-4-2-5-17(24)8-14)29-18(15)6-3-7-20(29)30;2-1-3/h2,4-5,8,15-16,18-19H,3,6-7,9-12H2,1H3,(H3,25,26,27);1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1.
What are the key properties of (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 471.53 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171317038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).